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2005
Dyke, J. M., G. Levita, A. Morris, J. S. Ogden, A. A. Dias, M. Algarra, J. P. Santos, M. L. Costa, P. Rodrigues, M. M. Andrade, and M. T. Barros. "Contrasting Behavior in Azide Pyrolyses: An Investigation of the Thermal Decompositions of Methyl Azidoformate, Ethyl Azidoformate and 2-Azido-N, N-dimethylacetamide by Ultraviolet Photoelectron Spectroscopy and Matrix Isolation Infrared Spectroscopy." Chemistry - A European Journal. 11 (2005): 1665-1676. Abstract

The thermal decompositions of methyl azidoformate (N3COOMe), ethyl azidoformate (N3COOEt) and 2-azido-N,N-dimethylacetamide (N3CH2CONMe2) have been studied by matrix isolation infrared spectroscopy and real-time ultraviolet photoelectron spectroscopy. N2 appears as an initial pyrolysis product in all systems, and the principal interest lies in the fate of the accompanying organic fragment. For methyl azidoformate, four accompanying products were observed: HNCO, H2CO, CH2NH and CO2, and these are believed to arise as a result of two competing decomposition routes of a four-membered cyclic intermediate. Ethyl azidoformate pyrolysis yields four corresponding products: HNCO, MeCHO, MeCHNH and CO2, together with the five-membered-ring compound 2-oxazolidone. In contrast, the initial pyrolysis of 2-azido-N,N-dimethyl acetamide, yields the novel imine intermediate Me2NCOCHNH, which subsequently decomposes into dimethyl formamide (HCONMe2), CO, Me2NH and HCN. This intermediate was detected by matrix isolation IR spectroscopy, and its identity confirmed both by a molecular orbital calculation of its IR spectrum, and by the temperature dependence and distribution of products in the PES and IR studies. Mechanisms are proposed for the formation and decomposition of all the products observed in these three systems, based on the experimental evidence and the results of supporting molecular orbital calculations.

Alanen, Marcus, Jordi Cabot, Miguel Goulão, and José Sáez. "Doctoral symposium." UML Modeling Languages and Applications. Eds. Nuno Jardim Nunes, Bran Selic, Alberto Rodrigues da Silva, and Ambrosio Toval Alvarez. Vol. 3297. Springer Berlin / Heidelberg, 2005. 85-93. Abstract
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Goulão, Miguel, and Fernando Brito Abreu. "Formal Definition of Metrics upon the CORBA Component Model." First International Conference on the Quality of Software Architectures (QoSA'2005), and Proceedings of the Second International conference on Software Quality. Eds. Ralf Reussner, Johannes Mayer, Judith A. Stafford, Sven Overhage, Steffen Becker, and Patrick J. Schroeder. Vol. 3712. Erfurt, Germany: Springer, 2005. 88-105. Abstract
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Muşat, V. a, C. a Gheorghieş, R. C. C. b Monteiro, E. b Fortunato, and E. c Segal. "Kinetics of oxides thin films crystallization from sol-gel precursor." Revista de Chimie. 56 (2005): 367-370. AbstractWebsite

The kinetics of crystallization of transparent and conductive high preferential c-axis oriented Aldoped ZnO thin films on Corning 1737 glass substrate from amorphous sol-gel precursor prepared using zinc acetate and aluminum chloride as cations source, 2-methoxiethanol as solvent and monoethanolamine as sol stabilizer has been investigated. The effect of preheating temperature on the values of the kinetic parameters and crystallization mechanism is discussed. Some data concerning the microstructure, the electrical and optical properties of the thin films are presented.

Silva, Tiago A. N., Teresa Moura e Silva, M. J. Carmezim, and J. C. S. Fernandes NITINOL - A new material for biomedical applications. Vol. 17. Ciência e Tecnologia dos Materiais, 17., 2005. Abstract
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Palma, L. B., F. V. Coito, and R. N. da Silva. "Process fault diagnosis approach based on neural observers." Emerging Technologies and Factory Automation, 2005. ETFA 2005. 10th IEEE Conference on. Vol. 1. IEEE, 2005. 4–pp. Abstract
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Santos, J. P., C. Madruga, F. Parente, and P. Indelicato. "Relativistic transition probabilities for F-like ions with 10⩽Z⩽49." Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 235 (2005): 171-173. AbstractWebsite

In the present work we have calculated several relativistic transition probabilities for the F-like ions with 10 less-than-or-equals, slant Z less-than-or-equals, slant 49, in the framework of the Multi-Configuration Dirac–Fock method, for applications on laserphysics and astrophysics. The lines considered correspond to transitions between levels of 2p43s, 2p43p and 2p43d configurations. The spectral fine structure is taken into consideration and the results for individual lines are given.

Santos-Silva, T., J. Trincao, AL Carvalho, C. Bonifacio, F. Auchere, I. Moura, JJG Moura, and MJ Romao. "Superoxide reductase from the syphilis spirochete Treponema pallidum: crystallization and structure determination using soft X-rays." Acta Crystallographica Section F-Structural Biology and Crystallization Communications. 61 (2005): 967-970. Abstract
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Santos-Silva, T., J. Trincão, AL Carvalho, C. Bonifácio, F. Auchère, I. Moura, JJG Moura, and MJ Romão. "Superoxide reductase from the syphilis spirochete Treponema pallidum: Crystallization and structure determination using soft X-rays." Acta Crystallographica Section F: Structural Biology and Crystallization Communications. 61 (2005): 967-970. Abstract
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Santos, J. P., F. Parente, S. Boucard, and J. P. Desclaux. "X-ray energies of circular transitions and electron screening in kaonic atoms." Physical Review A. 71 (2005): 032501 EP -. AbstractWebsite

The QED contribution to the energies of the circular (n, = n–1), 2n13, transitions have been calculated for several kaonic atoms throughout the periodic table, using the current world-average kaon mass. Calculations were done in the framework of the Klein-Gordon equation, with finite nuclear size, finite particle size, and all-order Uelhing vacuum polarization corrections, as well as Källén and Sabry and Wichmann and Kroll corrections. These energy level values are compared with other computed values. The circular transition energies are compared with available measured and theoretical transition energies. Electron screening is evaluated using a Dirac-Fock model for the electronic part of the wave function. The effect of electronic wave-function correlation is evaluated.Exo

Santos, J. P., F. Parente, S. Boucard, P. Indelicato, and J. P. Desclaux. "X-ray energies of circular transitions and electrons screening in kaonic atoms." Physical Review A. 71 (2005): 032501. AbstractWebsite
The QED contribution to the energies of the circular (n, = n–1), 2n13, transitions have been calculated for several kaonic atoms throughout the periodic table, using the current world-average kaon mass. Calculations were done in the framework of the Klein-Gordon equation, with finite nuclear size, finite particle size, and all-order Uelhing vacuum polarization corrections, as well as Källén and Sabry and Wichmann and Kroll corrections. These energy level values are compared with other computed values. The circular transition energies are compared with available measured and theoretical transition energies. Electron screening is evaluated using a Dirac-Fock model for the electronic part of the wave function. The effect of electronic wave-function correlation is evaluated.
Santos, J. P., F. Parente, S. Boucard, and P. Indelicato. "X-ray energies of circular transitions in sigmonic atoms." Nuclear Instruments and Methods in Physics Research Section B. 235 (2005): 206. AbstractWebsite
Energies of the circular (n, ℓ = n − 1) 1 less-than-or-equals, slant n less-than-or-equals, slant 20 levels have been calculated for hydrogenlike sigmonic atoms with 1 less-than-or-equals, slant Z less-than-or-equals, slant 92, using the current world average sigma mass, as well as the electronic shift in Σ− + Ne e− + nucleus systems, where Ne stands for the number of electrons. The electronic influence on sigmonic orbitals has also been investigated through the computation of the hyperfine structure and the anomalous Σ− magnetic moment effects in sigmonic Be 2p states.
Santos, J. P., F. Parente, S. Boucard, and P. Indelicato. "X-ray energies of circular transitions in sigmonic atoms." Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 235 (2005): 206-209. AbstractWebsite

Energies of the circular (n, ℓ = n − 1) 1 less-than-or-equals, slant n less-than-or-equals, slant 20 levels have been calculated for hydrogenlike sigmonic atoms with 1 less-than-or-equals, slant Z less-than-or-equals, slant 92, using the current world average sigma mass, as well as the electronic shift in Σ− + Ne e− + nucleus systems, where Ne stands for the number of electrons. The electronic influence on sigmonic orbitals has also been investigated through the computation of the hyperfine structure and the anomalous Σ− magnetic moment effects in sigmonic Be 2p states.Exo

Zhang, S, Raniero, L, Fortunato, and E. "{Amorphous silicon based p-i-i-n structure for color sensor}." 862 (2005): 679-683. AbstractWebsite
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Liu, Hua Rong, Pedro T. Gomes, Sandra I. Costa, Teresa M. Duarte, R. Branquinho, Anabela C. Fernandes, James C. W. Chien, R. P. Singh, and Maria M. Marques. "{Highly active new $\alpha$-diimine nickel catalyst for the polymerization of $\alpha$-olefins}." Journal of Organometallic Chemistry. 690 (2005): 1314-1323. Abstract

A new silylated $\alpha$-diimine ligand, bis[N,N′-(4-tert-butyl- diphenylsilyl-2,6-diisopropylphenyl)imino]acenaphthene 3, and its corresponding Ni(II) complex, {\{}bis[N,N′-(4-tert-butyl-diphenylsilyl-2,6- diisopropylphenyl)imino]acenaphthene{\}}dibromonickel 4, have been synthesized and characterized. The crystal structures of 3 and 4 were determined by X-ray crystallography. In the solid state, complex 4 is a dimer with two bridging Br ligands linking the two nickel centers, which have square pyramidal geometries. Complex 4, activated either by diethylaluminum chloride (DEAC) or methylaluminoxane (MAO) produces very active catalyst systems for the polymerization of ethylene and moderately active for the polymerization of propylene. The activity values are in the order of magnitude of 107 g PE (mol Ni [E] h)-1 for the polymerization of ethylene and of 105 g PP (mol Ni [P] h)-1 for the polymerization of propylene. NMR analysis shows that branched polyethylenes (PE) are obtained at room or higher temperatures and almost linear PE is obtained at 0°C with 4/DEAC. © 2004 Elsevier B.V. All rights reserved.

Duarte, Ana Rita C., Susana Santiago, Hermínio C. {De Sousa}, and Catarina M. M. Duarte. "{Solubility of acetazolamide in supercritical carbon dioxide in the presence of ethanol as a cosolvent}." Journal of Chemical and Engineering Data. 50 (2005): 216-220. Abstract

Equilibrium solubility of acetazolamide, a carbonic-anhydrase inhibitor, in supercritical carbon dioxide in the presence of a cosolvent was measured by a static analytical method for three mole fractions of ethanol (5, 7.5, and 10) {%} at 313.0 K from (13.0 to 21.0) MPa and at 323.0 K from (13.0 to 21.0) MPa for a mole fraction of 5{%} ethanol The presence of a cosolvent (ethanol) was essential for the solubilization of the bioactive compound in supercritical carbon dioxide. The results obtained are useful for the design of supercritical processes with this drug. Experimental solubility data were correlated with two enhanced density-based models (Chrastil, I. Solubility of Solids in Supercritical Gases. J. Phys. Chem. 1982, 86, 3016-3021; Santiago, J. M.; Teja, A. S. The solubility of solids in supercritical fluids. Fluid Phase Equilib. 1999, 158-160, 501-510).

2004
Casimiro, T., F. Montilla, S. Garcia, T. Aviles, S. Raeissi, A. Shariati, C. J. Peters, M. N. da Ponte, and A. Aguiar-Ricardo. "Phase behaviour of the catalyst dicarbonyl (eta(5)-cyclopentadienyl)-cobalt in carbon dioxide." J Supercrit Fluid. 31 (2004): 1-8. AbstractWebsite

The phase behaviour of the binary mixture of carbon dioxide and the cobalt complex dicarbonyl(eta(5)-cyclopentadienyl)-cobalt, CPCo(CO)(2), has been investigated. This organometallic compound is one of the most effective catalysts of cyclotrimerization reactions of arylisocyanates and alkynes. Vapour-liquid equilibrium (VLE) measurements were undertaken in a static analytical apparatus at 313.15, 323.15 and 363.15 K at pressures up to 15 MPa. p, T isopleths were measured by a synthetic method in a Cailletet apparatus. Nine different compositions ranging from 17.56 to 94.23 mol% of CO2 were measured up to 15 MPa. Modelling with the Peng-Robinson equation of state (PR EOS) gave reasonable results in the correlation of the experimental phase equilibrium compositions using two temperature-dependent interaction parameters. (C) 2003 Elsevier B.V. All rights reserved.

Auchere, F., R. Sikkink, C. Cordas, P. Raleiras, P. Tavares, I. Moura, and JJG Moura. "Overexpression and purification of Treponema pallidum rubredoxin; kinetic evidence for a superoxide-mediated electron transfer with the superoxide reductase neelaredoxin." Journal of Biological Inorganic Chemistry. 9.7 (2004): 839-849. Abstract
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Santos, J. P., and M. F. Laranjeira Métodos Matemáticos para Físicos e Engenheiros., 2004. Abstract
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Auchere, F., R. Sikkink, C. Cordas, P. Raleiras, P. Tavares, I. Moura, and J. Moura. "{Overexpression and purification of Treponema pallidum rubredoxin; kinetic evidence for a superoxide-mediated electron transfer with the superoxide reductase neelaredoxin}." J Biol Inorg Chem. 9 (2004): 839-849. Abstract
{Superoxide reductases are a class of non-haem iron enzymes which catalyse the monovalent reduction of the superoxide anion O2- into hydrogen peroxide and water. Treponema pallidum (Tp), the syphilis spirochete, expresses the gene for a superoxide reductase called neelaredoxin, having the iron protein rubredoxin as the putative electron donor necessary to complete the catalytic cycle. In this work, we present the first cloning, overexpression in Escherichia coli and purification of the Tp rubredoxin. Spectroscopic characterization of this 6 kDa protein allowed us to calculate the molar absorption coefficient of the 490 nm feature of ferric iron
Gil, A. M., I. Duarte, E. Cabrita, BJ Goodfellow, M. Spraul, and R. Kerssebaum. "Exploratory applications of diffusion ordered spectroscopy to liquid foods: an aid towards spectral assignment." Analytica Chimica Acta. 506 (2004): 215-223. Abstract
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Aguas, H., L. Perreira, R. J. C. Silva, E. Fortunato, and R. Martins. "Effect of the tunnelling oxide growth by H2O2 oxidation on the performance of a-Si : H MIS photodiodes." Materials Science and Engineering B-Solid State Materials For Advanced Technology. 109.1-3 (2004): 256-259. Abstract
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Nunes, Isabel L., M. Simões-Marques, and Rita A. Ribeiro Operadores de agregação difusos. Selecção e casos de aplicação.. 11º Congresso da APDIO (Associação Portuguesa de Investigação Operacional). Faculdade Engenharia/ Universidade Porto - Porto, 2004. Abstract
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Nunes, Isabel L., M. Simões-Marques, and Rita A. Ribeiro Operadores de agregação difusos. Selecção e casos de aplicação.. 11º Congresso da APDIO (Associação Portuguesa de Investigação Operacional). Faculdade Engenharia/ Universidade Porto - Porto, 2004. Abstract
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Sampaio De Sousa, A. R., S. Raeissi, A. Aguiar-Ricardo, C. M. M. Duarte, and C. J. Peters. "High pressure phase behavior of the system ethane + orange peel oil." Journal of Supercritical Fluids. 29.1-2 (2004): 59-67. AbstractWebsite
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